REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1cr7_1_D DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.601 177.584 0.029 0.000 1.274 1 A CA 0.000 52.052 52.037 0.024 0.000 0.836 1 A CB 0.000 19.009 19.000 0.014 0.000 0.831 2 E N 1.799 122.024 120.200 0.041 0.000 2.046 2 E HA 0.531 4.880 4.350 -0.000 0.000 0.279 2 E C -0.638 175.994 176.600 0.053 0.000 0.989 2 E CA -0.033 56.396 56.400 0.049 0.000 0.798 2 E CB 0.819 30.555 29.700 0.060 0.000 1.086 2 E HN 0.555 nan 8.360 nan 0.000 0.399 3 T N 2.997 117.577 114.554 0.042 0.000 2.807 3 T HA 0.392 4.741 4.350 -0.000 0.000 0.279 3 T C -0.791 173.940 174.700 0.052 0.000 0.993 3 T CA -0.543 61.576 62.100 0.032 0.000 0.970 3 T CB 1.425 70.293 68.868 0.000 0.000 0.950 3 T HN 0.159 nan 8.240 nan 0.000 0.441 4 V N 3.710 123.664 119.914 0.065 0.000 2.444 4 V HA 0.735 4.855 4.120 -0.000 0.000 0.294 4 V C -0.282 175.839 176.094 0.045 0.000 1.022 4 V CA -0.764 61.610 62.300 0.123 0.000 0.850 4 V CB 1.534 33.500 31.823 0.239 0.000 0.992 4 V HN 1.061 nan 8.190 nan 0.000 0.426 5 S N 4.794 120.503 115.700 0.015 0.000 2.540 5 S HA 0.946 5.416 4.470 -0.000 0.000 0.275 5 S C -1.039 173.500 174.600 -0.101 0.000 1.123 5 S CA -0.720 57.389 58.200 -0.152 0.000 0.907 5 S CB 2.162 65.268 63.200 -0.156 0.000 1.081 5 S HN 0.931 nan 8.310 nan 0.000 0.476 6 F N -0.656 119.099 119.950 -0.324 0.000 2.668 6 F HA 0.860 5.387 4.527 -0.000 0.000 0.309 6 F C -1.251 174.202 175.800 -0.578 0.000 1.117 6 F CA -0.995 56.706 58.000 -0.498 0.000 0.951 6 F CB 1.397 39.960 39.000 -0.728 0.000 1.323 6 F HN 0.668 nan 8.300 nan 0.000 0.451 7 N N 1.321 119.792 118.700 -0.381 0.000 2.519 7 N HA 0.458 5.198 4.740 -0.000 0.000 0.291 7 N C -2.337 172.967 175.510 -0.343 0.000 1.107 7 N CA -0.555 52.300 53.050 -0.324 0.000 0.904 7 N CB 1.154 39.542 38.487 -0.166 0.000 1.500 7 N HN 0.667 nan 8.380 nan 0.000 0.510 8 F N 2.329 122.326 119.950 0.078 0.000 2.375 8 F HA 0.419 4.945 4.527 -0.000 0.000 0.361 8 F C 1.317 177.011 175.800 -0.176 0.000 1.117 8 F CA -0.901 57.030 58.000 -0.115 0.000 1.037 8 F CB 1.417 40.221 39.000 -0.326 0.000 1.192 8 F HN 0.428 nan 8.300 nan 0.000 0.452 9 N N 1.382 120.101 118.700 0.032 0.000 2.353 9 N HA 0.011 4.750 4.740 -0.000 0.000 0.185 9 N C -0.326 175.151 175.510 -0.055 0.000 1.098 9 N CA 0.286 53.339 53.050 0.005 0.000 0.872 9 N CB 0.553 39.055 38.487 0.025 0.000 0.970 9 N HN 0.621 nan 8.380 nan 0.000 0.467 10 S N -1.064 114.521 115.700 -0.193 0.000 2.622 10 S HA 0.522 4.992 4.470 -0.000 0.000 0.275 10 S C -1.350 173.033 174.600 -0.361 0.000 1.112 10 S CA -0.940 57.148 58.200 -0.187 0.000 0.837 10 S CB 0.565 63.763 63.200 -0.005 0.000 1.082 10 S HN -0.058 nan 8.310 nan 0.000 0.456 11 F N 1.363 121.358 119.950 0.075 0.000 2.575 11 F HA 0.872 5.399 4.527 -0.001 0.000 0.330 11 F C 0.683 176.508 175.800 0.041 0.000 1.056 11 F CA -0.269 57.736 58.000 0.009 0.000 0.964 11 F CB 2.344 41.354 39.000 0.017 0.000 1.258 11 F HN 0.938 nan 8.300 nan 0.000 0.484 12 S N -0.722 115.120 115.700 0.237 0.000 2.546 12 S HA 0.438 4.907 4.470 -0.000 0.000 0.272 12 S C -1.380 173.302 174.600 0.136 0.000 1.140 12 S CA -1.211 57.072 58.200 0.139 0.000 0.920 12 S CB 1.173 64.423 63.200 0.084 0.000 1.083 12 S HN 0.627 nan 8.310 nan 0.000 0.476 13 E N 1.296 121.500 120.200 0.007 0.000 2.415 13 E HA 0.438 4.788 4.350 -0.000 0.000 0.262 13 E C 1.246 177.845 176.600 -0.002 0.000 1.038 13 E CA -0.012 56.313 56.400 -0.126 0.000 0.921 13 E CB 0.009 29.531 29.700 -0.297 0.000 0.950 13 E HN 1.380 nan 8.360 nan 0.000 0.438 14 G N 2.803 111.629 108.800 0.042 0.000 2.317 14 G HA2 -0.364 3.595 3.960 -0.000 0.000 0.227 14 G HA3 -0.364 3.595 3.960 -0.000 0.000 0.227 14 G C 0.281 175.230 174.900 0.081 0.000 1.042 14 G CA 0.114 45.244 45.100 0.049 0.000 0.623 14 G HN 0.730 nan 8.290 nan 0.000 0.509 15 N N 2.663 121.429 118.700 0.110 0.000 2.394 15 N HA 0.186 4.926 4.740 -0.000 0.000 0.277 15 N C -0.436 175.109 175.510 0.057 0.000 1.346 15 N CA -0.327 52.771 53.050 0.080 0.000 0.910 15 N CB 0.849 39.379 38.487 0.071 0.000 1.201 15 N HN 0.251 nan 8.380 nan 0.000 0.488 16 P HA -0.105 nan 4.420 nan 0.000 0.231 16 P C 0.480 177.728 177.300 -0.087 0.000 1.158 16 P CA 0.646 63.736 63.100 -0.017 0.000 0.763 16 P CB 0.166 31.855 31.700 -0.018 0.000 0.805 17 A N -0.626 122.142 122.820 -0.086 0.000 2.169 17 A HA 0.169 4.489 4.320 -0.000 0.000 0.212 17 A C 1.219 178.635 177.584 -0.281 0.000 1.153 17 A CA 0.379 52.302 52.037 -0.190 0.000 0.756 17 A CB -0.433 18.586 19.000 0.031 0.000 0.813 17 A HN 0.195 nan 8.150 nan 0.000 0.471 18 I N -0.473 119.969 120.570 -0.214 0.000 2.647 18 I HA 0.244 4.414 4.170 -0.000 0.000 0.295 18 I C -1.030 174.859 176.117 -0.380 0.000 1.078 18 I CA -0.690 60.422 61.300 -0.313 0.000 1.048 18 I CB 2.321 40.075 38.000 -0.410 0.000 1.239 18 I HN 0.109 nan 8.210 nan 0.000 0.421 19 N N 4.444 122.896 118.700 -0.412 0.000 2.392 19 N HA 0.541 5.281 4.740 -0.000 0.000 0.283 19 N C -1.518 173.741 175.510 -0.418 0.000 1.003 19 N CA -0.554 52.323 53.050 -0.288 0.000 0.892 19 N CB 1.518 39.911 38.487 -0.156 0.000 1.193 19 N HN 0.257 nan 8.380 nan 0.000 0.487 20 F N 1.322 121.242 119.950 -0.049 0.000 2.420 20 F HA 0.375 4.902 4.527 -0.000 0.000 0.342 20 F C 0.465 176.240 175.800 -0.042 0.000 1.113 20 F CA -0.536 57.433 58.000 -0.050 0.000 1.059 20 F CB 1.283 40.249 39.000 -0.057 0.000 1.128 20 F HN 0.169 nan 8.300 nan 0.000 0.475 21 Q N 1.821 121.680 119.800 0.098 0.000 2.323 21 Q HA 0.601 4.941 4.340 -0.000 0.000 0.271 21 Q C 0.231 176.250 176.000 0.031 0.000 1.048 21 Q CA -0.675 55.154 55.803 0.044 0.000 0.792 21 Q CB 2.587 31.329 28.738 0.007 0.000 1.280 21 Q HN 0.955 nan 8.270 nan 0.000 0.441 22 G N 2.320 111.128 108.800 0.014 0.000 2.553 22 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.242 22 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.242 22 G C -0.378 174.523 174.900 0.002 0.000 1.277 22 G CA -0.203 44.895 45.100 -0.005 0.000 0.910 22 G HN 0.740 nan 8.290 nan 0.000 0.576 23 D N 0.739 121.132 120.400 -0.011 0.000 2.396 23 D HA 0.206 4.846 4.640 -0.000 0.000 0.255 23 D C 1.298 177.594 176.300 -0.006 0.000 1.224 23 D CA 0.486 54.477 54.000 -0.015 0.000 0.894 23 D CB -0.346 40.439 40.800 -0.024 0.000 0.939 23 D HN 0.472 nan 8.370 nan 0.000 0.506 24 V N 0.557 120.486 119.914 0.025 0.000 2.740 24 V HA 0.220 4.340 4.120 -0.000 0.000 0.303 24 V C 0.909 176.997 176.094 -0.010 0.000 1.054 24 V CA 0.111 62.445 62.300 0.056 0.000 1.106 24 V CB 1.318 33.272 31.823 0.219 0.000 0.957 24 V HN 0.182 nan 8.190 nan 0.000 0.486 25 T N 3.318 117.858 114.554 -0.023 0.000 2.956 25 T HA 0.558 4.908 4.350 -0.000 0.000 0.312 25 T C -1.224 173.444 174.700 -0.053 0.000 1.151 25 T CA -0.492 61.561 62.100 -0.079 0.000 1.024 25 T CB 1.707 70.539 68.868 -0.060 0.000 1.140 25 T HN 0.368 nan 8.240 nan 0.000 0.473 26 V N 6.047 125.909 119.914 -0.086 0.000 2.350 26 V HA 0.439 4.559 4.120 -0.000 0.000 0.276 26 V C 0.649 176.740 176.094 -0.005 0.000 1.028 26 V CA -0.791 61.498 62.300 -0.019 0.000 0.860 26 V CB 0.889 32.697 31.823 -0.026 0.000 0.990 26 V HN 0.815 nan 8.190 nan 0.000 0.453 27 L N 3.423 124.661 121.223 0.025 0.000 2.475 27 L HA 0.186 4.526 4.340 -0.000 0.000 0.250 27 L C 1.959 178.848 176.870 0.031 0.000 1.224 27 L CA 0.034 54.888 54.840 0.023 0.000 0.821 27 L CB 0.583 42.662 42.059 0.033 0.000 1.141 27 L HN 0.826 nan 8.230 nan 0.000 0.494 28 S N -0.461 115.253 115.700 0.023 0.000 2.419 28 S HA -0.199 4.271 4.470 -0.000 0.000 0.233 28 S C 1.063 175.686 174.600 0.038 0.000 1.016 28 S CA 1.411 59.625 58.200 0.024 0.000 0.974 28 S CB -0.879 62.331 63.200 0.017 0.000 0.786 28 S HN 0.869 nan 8.310 nan 0.000 0.492 29 N N 0.184 118.913 118.700 0.049 0.000 2.314 29 N HA 0.374 5.113 4.740 -0.000 0.000 0.200 29 N C 1.146 176.707 175.510 0.085 0.000 1.135 29 N CA 0.190 53.275 53.050 0.058 0.000 0.835 29 N CB 0.214 38.733 38.487 0.054 0.000 0.989 29 N HN 0.487 nan 8.380 nan 0.000 0.478 30 G N 0.544 109.408 108.800 0.105 0.000 2.199 30 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.254 30 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.254 30 G C -0.396 174.672 174.900 0.280 0.000 0.982 30 G CA -0.248 44.952 45.100 0.167 0.000 0.632 30 G HN 0.528 nan 8.290 nan 0.000 0.529 31 N N 0.072 118.895 118.700 0.204 0.000 2.508 31 N HA 0.462 5.202 4.740 -0.000 0.000 0.264 31 N C 0.090 175.691 175.510 0.152 0.000 1.216 31 N CA -0.099 53.080 53.050 0.215 0.000 0.943 31 N CB 0.795 39.358 38.487 0.126 0.000 1.113 31 N HN 0.266 nan 8.380 nan 0.000 0.447 32 I N 1.499 122.110 120.570 0.068 0.000 2.385 32 I HA 0.094 4.264 4.170 -0.000 0.000 0.294 32 I C 0.096 176.190 176.117 -0.039 0.000 0.988 32 I CA -0.328 60.938 61.300 -0.057 0.000 1.265 32 I CB 1.483 39.290 38.000 -0.322 0.000 1.388 32 I HN 0.443 nan 8.210 nan 0.000 0.480 33 Q N 5.745 125.535 119.800 -0.016 0.000 2.348 33 Q HA 0.367 4.707 4.340 -0.000 0.000 0.265 33 Q C -0.098 175.901 176.000 -0.003 0.000 0.998 33 Q CA -0.527 55.275 55.803 -0.003 0.000 0.831 33 Q CB 1.634 30.372 28.738 -0.001 0.000 1.251 33 Q HN 0.713 nan 8.270 nan 0.000 0.456 34 L N 2.034 123.260 121.223 0.006 0.000 2.044 34 L HA 0.022 4.362 4.340 -0.000 0.000 0.205 34 L C 1.250 178.125 176.870 0.008 0.000 1.075 34 L CA 1.162 55.995 54.840 -0.012 0.000 0.747 34 L CB -0.137 41.880 42.059 -0.071 0.000 0.903 34 L HN 0.694 nan 8.230 nan 0.000 0.435 35 T N -3.409 111.186 114.554 0.068 0.000 2.940 35 T HA 0.264 4.614 4.350 -0.000 0.000 0.288 35 T C -0.236 174.466 174.700 0.003 0.000 1.033 35 T CA -0.827 61.299 62.100 0.043 0.000 1.033 35 T CB 1.938 70.866 68.868 0.099 0.000 1.079 35 T HN -0.072 nan 8.240 nan 0.000 0.496 36 N N 1.415 120.100 118.700 -0.025 0.000 2.422 36 N HA 0.171 4.911 4.740 -0.000 0.000 0.266 36 N C 0.476 175.937 175.510 -0.081 0.000 1.007 36 N CA -0.610 52.412 53.050 -0.048 0.000 0.941 36 N CB 1.046 39.507 38.487 -0.044 0.000 1.115 36 N HN 0.480 nan 8.380 nan 0.000 0.492 37 L N 3.303 124.463 121.223 -0.105 0.000 2.456 37 L HA 0.039 4.379 4.340 -0.000 0.000 0.224 37 L C 1.391 178.144 176.870 -0.194 0.000 1.148 37 L CA 0.881 55.614 54.840 -0.179 0.000 0.825 37 L CB -0.466 41.493 42.059 -0.166 0.000 0.937 37 L HN 0.561 nan 8.230 nan 0.000 0.450 38 N N -1.002 117.630 118.700 -0.112 0.000 2.236 38 N HA 0.069 4.809 4.740 -0.000 0.000 0.196 38 N C 0.246 175.722 175.510 -0.057 0.000 1.114 38 N CA 0.172 53.176 53.050 -0.076 0.000 0.859 38 N CB 0.629 39.091 38.487 -0.042 0.000 0.982 38 N HN 0.319 nan 8.380 nan 0.000 0.493 39 K N 0.644 121.005 120.400 -0.066 0.000 2.098 39 K HA 0.421 4.741 4.320 -0.000 0.000 0.258 39 K C -0.380 176.193 176.600 -0.045 0.000 0.973 39 K CA -0.594 55.667 56.287 -0.044 0.000 0.898 39 K CB 2.514 34.990 32.500 -0.040 0.000 1.057 39 K HN -0.278 nan 8.250 nan 0.000 0.447 40 V N 2.785 122.685 119.914 -0.022 0.000 2.546 40 V HA 0.047 4.167 4.120 -0.000 0.000 0.284 40 V C 0.207 176.289 176.094 -0.020 0.000 1.050 40 V CA -0.309 61.984 62.300 -0.012 0.000 0.981 40 V CB 0.533 32.359 31.823 0.004 0.000 0.990 40 V HN 0.914 nan 8.190 nan 0.000 0.474 41 N N 2.134 120.821 118.700 -0.022 0.000 2.714 41 N HA -0.171 4.568 4.740 -0.000 0.000 0.253 41 N C 0.163 175.653 175.510 -0.033 0.000 1.024 41 N CA 0.497 53.532 53.050 -0.025 0.000 0.726 41 N CB -0.371 38.105 38.487 -0.017 0.000 0.908 41 N HN 0.658 nan 8.380 nan 0.000 0.542 42 S N 0.180 115.857 115.700 -0.038 0.000 2.576 42 S HA 0.477 4.947 4.470 -0.000 0.000 0.276 42 S C 0.032 174.603 174.600 -0.049 0.000 1.339 42 S CA -0.276 57.900 58.200 -0.040 0.000 1.039 42 S CB 0.893 64.069 63.200 -0.040 0.000 0.902 42 S HN 0.193 nan 8.310 nan 0.000 0.516 43 V N 3.168 123.050 119.914 -0.054 0.000 2.668 43 V HA 0.715 4.835 4.120 -0.000 0.000 0.304 43 V C 0.288 176.343 176.094 -0.064 0.000 1.071 43 V CA -0.477 61.777 62.300 -0.077 0.000 0.894 43 V CB 1.795 33.564 31.823 -0.089 0.000 1.008 43 V HN 1.014 nan 8.190 nan 0.000 0.425 44 G N 4.246 113.002 108.800 -0.074 0.000 2.707 44 G HA2 0.749 4.709 3.960 -0.000 0.000 0.299 44 G HA3 0.749 4.709 3.960 -0.000 0.000 0.299 44 G C -1.098 173.769 174.900 -0.054 0.000 1.442 44 G CA -0.760 44.313 45.100 -0.045 0.000 1.009 44 G HN 0.560 nan 8.290 nan 0.000 0.515 45 R N 1.388 121.873 120.500 -0.024 0.000 2.575 45 R HA 0.602 4.942 4.340 -0.000 0.000 0.293 45 R C -1.506 174.786 176.300 -0.014 0.000 0.983 45 R CA -0.844 55.256 56.100 -0.000 0.000 0.887 45 R CB 2.915 33.222 30.300 0.012 0.000 1.184 45 R HN 0.380 nan 8.270 nan 0.000 0.445 46 V N 5.444 125.335 119.914 -0.038 0.000 2.513 46 V HA 0.621 4.740 4.120 -0.000 0.000 0.299 46 V C -0.896 175.125 176.094 -0.121 0.000 1.035 46 V CA -0.625 61.567 62.300 -0.180 0.000 0.889 46 V CB 1.545 33.209 31.823 -0.265 0.000 0.988 46 V HN 0.590 nan 8.190 nan 0.000 0.440 47 L N 5.401 126.528 121.223 -0.161 0.000 2.393 47 L HA 0.494 4.834 4.340 -0.000 0.000 0.260 47 L C -1.363 175.524 176.870 0.028 0.000 1.002 47 L CA -0.969 53.824 54.840 -0.077 0.000 0.818 47 L CB 2.184 44.170 42.059 -0.121 0.000 1.369 47 L HN 0.658 nan 8.230 nan 0.000 0.412 48 Y N 0.869 121.175 120.300 0.011 0.000 2.377 48 Y HA 0.266 4.816 4.550 -0.000 0.000 0.330 48 Y C 0.959 176.765 175.900 -0.156 0.000 1.108 48 Y CA 0.136 58.159 58.100 -0.128 0.000 1.308 48 Y CB 1.730 39.981 38.460 -0.348 0.000 1.216 48 Y HN 0.705 nan 8.280 nan 0.000 0.518 49 A N 6.547 129.002 122.820 -0.608 0.000 1.902 49 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 49 A C 1.228 178.569 177.584 -0.406 0.000 1.181 49 A CA 1.041 52.809 52.037 -0.448 0.000 0.623 49 A CB -0.458 18.311 19.000 -0.385 0.000 0.818 49 A HN 0.794 nan 8.150 nan 0.000 0.443 50 M N 1.862 121.091 119.600 -0.619 0.000 2.162 50 M HA 0.260 4.740 4.480 -0.000 0.000 0.356 50 M C -2.461 173.804 176.300 -0.059 0.000 1.303 50 M CA -2.321 52.813 55.300 -0.275 0.000 1.116 50 M CB 1.174 33.644 32.600 -0.216 0.000 1.632 50 M HN 0.024 nan 8.290 nan 0.000 0.469 51 P HA 0.118 nan 4.420 nan 0.000 0.271 51 P C -1.228 176.120 177.300 0.080 0.000 1.216 51 P CA -0.262 62.841 63.100 0.006 0.000 0.771 51 P CB 0.743 32.420 31.700 -0.039 0.000 0.864 52 V N 4.786 124.778 119.914 0.129 0.000 2.398 52 V HA 0.307 4.427 4.120 -0.000 0.000 0.286 52 V C 1.038 177.209 176.094 0.127 0.000 1.026 52 V CA -0.718 61.707 62.300 0.209 0.000 0.868 52 V CB 1.241 33.326 31.823 0.438 0.000 0.982 52 V HN 0.531 nan 8.190 nan 0.000 0.443 53 R N 4.816 125.375 120.500 0.099 0.000 2.248 53 R HA 0.269 4.608 4.340 -0.000 0.000 0.337 53 R C 0.973 177.338 176.300 0.108 0.000 1.085 53 R CA -0.224 55.893 56.100 0.028 0.000 0.934 53 R CB 0.339 30.637 30.300 -0.002 0.000 1.034 53 R HN 0.879 nan 8.270 nan 0.000 0.465 54 I N 2.703 123.346 120.570 0.122 0.000 3.059 54 I HA 0.235 4.405 4.170 -0.000 0.000 0.270 54 I C 0.127 176.477 176.117 0.389 0.000 1.238 54 I CA -0.225 61.247 61.300 0.287 0.000 1.478 54 I CB -0.071 38.133 38.000 0.340 0.000 1.097 54 I HN 0.427 nan 8.210 nan 0.000 0.455 55 W N 0.109 121.471 121.300 0.103 0.000 3.153 55 W HA 0.633 5.293 4.660 -0.000 0.000 0.316 55 W C -1.779 174.780 176.519 0.067 0.000 1.255 55 W CA -1.147 56.252 57.345 0.090 0.000 1.192 55 W CB 0.728 30.241 29.460 0.089 0.000 1.400 55 W HN -0.241 nan 8.180 nan 0.000 0.568 56 S N 0.742 116.659 115.700 0.361 0.000 2.472 56 S HA 0.397 4.867 4.470 -0.000 0.000 0.303 56 S C 0.931 175.753 174.600 0.370 0.000 1.099 56 S CA 0.197 58.502 58.200 0.175 0.000 1.077 56 S CB 1.659 64.938 63.200 0.132 0.000 1.031 56 S HN 0.519 nan 8.310 nan 0.000 0.487 57 S N 4.114 119.928 115.700 0.191 0.000 2.425 57 S HA 0.074 4.544 4.470 -0.000 0.000 0.225 57 S C 1.926 176.636 174.600 0.184 0.000 1.024 57 S CA 0.520 58.904 58.200 0.305 0.000 0.951 57 S CB -0.578 62.729 63.200 0.178 0.000 0.796 57 S HN 0.809 nan 8.310 nan 0.000 0.498 58 A N 2.736 125.625 122.820 0.115 0.000 1.832 58 A HA -0.048 4.272 4.320 -0.000 0.000 0.214 58 A C 2.598 180.235 177.584 0.089 0.000 1.200 58 A CA 2.320 54.407 52.037 0.083 0.000 0.610 58 A CB -1.669 17.363 19.000 0.054 0.000 0.842 58 A HN 0.706 nan 8.150 nan 0.000 0.444 59 T N -4.475 110.138 114.554 0.099 0.000 2.978 59 T HA 0.359 4.709 4.350 -0.000 0.000 0.262 59 T C 1.574 176.337 174.700 0.104 0.000 1.063 59 T CA 1.368 63.521 62.100 0.089 0.000 1.140 59 T CB -0.127 68.791 68.868 0.083 0.000 0.886 59 T HN 1.853 nan 8.240 nan 0.000 0.470 60 G N 1.462 110.356 108.800 0.157 0.000 2.175 60 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.244 60 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.244 60 G C -0.083 174.901 174.900 0.139 0.000 0.982 60 G CA -0.021 45.167 45.100 0.147 0.000 0.641 60 G HN 0.710 nan 8.290 nan 0.000 0.527 61 N N -0.717 118.080 118.700 0.162 0.000 2.444 61 N HA 0.504 5.244 4.740 -0.000 0.000 0.255 61 N C -0.304 175.345 175.510 0.232 0.000 1.255 61 N CA 0.025 53.167 53.050 0.153 0.000 0.933 61 N CB 1.491 40.056 38.487 0.129 0.000 1.143 61 N HN 0.097 nan 8.380 nan 0.000 0.453 62 V N 0.660 120.697 119.914 0.205 0.000 2.735 62 V HA 0.568 4.688 4.120 -0.000 0.000 0.310 62 V C -0.098 176.157 176.094 0.268 0.000 1.061 62 V CA -0.889 61.580 62.300 0.281 0.000 0.913 62 V CB 1.630 33.596 31.823 0.238 0.000 1.005 62 V HN 0.801 nan 8.190 nan 0.000 0.428 63 A N 2.835 125.852 122.820 0.329 0.000 2.332 63 A HA 0.738 5.058 4.320 -0.000 0.000 0.258 63 A C 0.275 178.071 177.584 0.354 0.000 1.087 63 A CA -0.132 52.085 52.037 0.300 0.000 0.802 63 A CB 0.579 19.772 19.000 0.322 0.000 1.042 63 A HN 0.746 nan 8.150 nan 0.000 0.489 64 S N -0.259 115.577 115.700 0.227 0.000 2.501 64 S HA 0.770 5.240 4.470 -0.000 0.000 0.301 64 S C -0.944 173.738 174.600 0.137 0.000 1.096 64 S CA -0.283 57.997 58.200 0.135 0.000 1.063 64 S CB 0.762 63.954 63.200 -0.012 0.000 1.042 64 S HN 0.785 nan 8.310 nan 0.000 0.494 65 F N 1.294 121.279 119.950 0.058 0.000 2.591 65 F HA 0.825 5.351 4.527 -0.000 0.000 0.309 65 F C -1.532 174.136 175.800 -0.220 0.000 1.098 65 F CA -1.441 56.427 58.000 -0.220 0.000 0.937 65 F CB 0.805 39.568 39.000 -0.396 0.000 1.250 65 F HN 0.364 nan 8.300 nan 0.000 0.447 66 L N 2.630 123.768 121.223 -0.142 0.000 2.333 66 L HA 0.844 5.183 4.340 -0.000 0.000 0.280 66 L C -0.834 175.942 176.870 -0.158 0.000 1.004 66 L CA 0.124 54.891 54.840 -0.121 0.000 0.820 66 L CB 1.839 43.806 42.059 -0.153 0.000 1.247 66 L HN 0.995 nan 8.230 nan 0.000 0.416 67 T N 2.947 117.501 114.554 -0.000 0.000 2.933 67 T HA 0.808 5.158 4.350 -0.000 0.000 0.305 67 T C -1.312 173.436 174.700 0.079 0.000 1.092 67 T CA -0.178 61.965 62.100 0.072 0.000 1.008 67 T CB 1.062 70.101 68.868 0.285 0.000 1.102 67 T HN 0.850 nan 8.240 nan 0.000 0.469 68 S N 2.920 118.706 115.700 0.144 0.000 2.569 68 S HA 0.972 5.442 4.470 -0.000 0.000 0.280 68 S C -1.227 173.560 174.600 0.312 0.000 1.111 68 S CA -0.882 57.333 58.200 0.024 0.000 0.887 68 S CB 1.619 64.800 63.200 -0.032 0.000 1.095 68 S HN 0.919 nan 8.310 nan 0.000 0.476 69 F N -1.736 118.339 119.950 0.210 0.000 2.719 69 F HA 0.829 5.356 4.527 -0.000 0.000 0.309 69 F C -0.994 174.860 175.800 0.090 0.000 1.138 69 F CA -0.954 57.202 58.000 0.260 0.000 0.943 69 F CB 0.918 40.154 39.000 0.395 0.000 1.304 69 F HN 0.770 nan 8.300 nan 0.000 0.445 70 S N 1.404 117.297 115.700 0.322 0.000 2.526 70 S HA 0.910 5.380 4.470 -0.000 0.000 0.293 70 S C -1.166 173.538 174.600 0.174 0.000 1.092 70 S CA -0.566 57.684 58.200 0.082 0.000 0.980 70 S CB 2.107 65.313 63.200 0.011 0.000 1.048 70 S HN 1.270 nan 8.310 nan 0.000 0.483 71 F N -0.715 119.277 119.950 0.071 0.000 2.790 71 F HA 0.910 5.437 4.527 -0.000 0.000 0.337 71 F C -0.715 175.103 175.800 0.030 0.000 1.163 71 F CA -1.239 56.767 58.000 0.010 0.000 0.997 71 F CB 1.053 40.017 39.000 -0.059 0.000 1.437 71 F HN 0.797 nan 8.300 nan 0.000 0.512 72 E N 1.136 121.661 120.200 0.543 0.000 2.347 72 E HA 0.469 4.819 4.350 -0.000 0.000 0.285 72 E C -2.088 174.691 176.600 0.299 0.000 0.925 72 E CA -0.776 55.842 56.400 0.362 0.000 0.779 72 E CB 2.044 31.843 29.700 0.164 0.000 1.233 72 E HN 0.810 nan 8.360 nan 0.000 0.414 73 M N 3.521 123.279 119.600 0.264 0.000 2.321 73 M HA 0.453 4.933 4.480 -0.000 0.000 0.315 73 M C -0.727 175.606 176.300 0.055 0.000 1.052 73 M CA -0.658 54.719 55.300 0.129 0.000 0.936 73 M CB 2.189 34.895 32.600 0.175 0.000 1.639 73 M HN 0.268 nan 8.290 nan 0.000 0.433 74 K N 1.618 122.006 120.400 -0.021 0.000 2.422 74 K HA 0.394 4.714 4.320 -0.000 0.000 0.251 74 K C -1.572 175.000 176.600 -0.047 0.000 0.933 74 K CA -0.745 55.530 56.287 -0.019 0.000 0.798 74 K CB 1.953 34.447 32.500 -0.011 0.000 1.238 74 K HN 0.530 nan 8.250 nan 0.000 0.428 75 D N 2.584 122.973 120.400 -0.019 0.000 2.372 75 D HA 0.250 4.890 4.640 -0.000 0.000 0.243 75 D C -0.155 176.143 176.300 -0.003 0.000 1.121 75 D CA 0.078 54.073 54.000 -0.008 0.000 0.898 75 D CB 0.673 41.479 40.800 0.010 0.000 1.202 75 D HN 0.443 nan 8.370 nan 0.000 0.428 76 I N -2.444 118.138 120.570 0.019 0.000 2.545 76 I HA 0.469 4.639 4.170 -0.000 0.000 0.292 76 I C -0.209 175.975 176.117 0.111 0.000 1.040 76 I CA -1.221 60.107 61.300 0.046 0.000 1.068 76 I CB 1.792 39.800 38.000 0.014 0.000 1.251 76 I HN -0.040 nan 8.210 nan 0.000 0.424 77 K N 4.201 124.657 120.400 0.094 0.000 2.550 77 K HA -0.053 4.267 4.320 -0.000 0.000 0.280 77 K C 0.065 176.729 176.600 0.106 0.000 0.987 77 K CA 1.218 57.553 56.287 0.080 0.000 1.048 77 K CB 0.131 32.662 32.500 0.053 0.000 0.879 77 K HN 0.884 nan 8.250 nan 0.000 0.491 78 D N 0.017 120.419 120.400 0.004 0.000 2.880 78 D HA -0.247 4.393 4.640 -0.000 0.000 0.198 78 D C -0.697 175.441 176.300 -0.271 0.000 1.059 78 D CA 1.584 55.496 54.000 -0.146 0.000 1.019 78 D CB -1.050 39.599 40.800 -0.252 0.000 1.112 78 D HN 0.400 nan 8.370 nan 0.000 0.424 79 Y N 0.695 120.988 120.300 -0.012 0.000 2.468 79 Y HA 0.413 4.962 4.550 -0.000 0.000 0.342 79 Y C 0.613 176.507 175.900 -0.010 0.000 1.021 79 Y CA -1.070 57.020 58.100 -0.017 0.000 1.079 79 Y CB 1.075 39.518 38.460 -0.027 0.000 1.226 79 Y HN -0.338 nan 8.280 nan 0.000 0.460 80 D N 3.977 124.465 120.400 0.147 0.000 2.390 80 D HA 0.152 4.792 4.640 -0.000 0.000 0.249 80 D C -2.519 173.840 176.300 0.099 0.000 1.144 80 D CA -1.608 52.456 54.000 0.105 0.000 0.880 80 D CB 0.828 41.681 40.800 0.089 0.000 1.182 80 D HN 0.155 nan 8.370 nan 0.000 0.451 81 P HA 0.264 nan 4.420 nan 0.000 0.267 81 P C -1.108 176.260 177.300 0.114 0.000 1.328 81 P CA 0.143 63.286 63.100 0.072 0.000 0.990 81 P CB 0.468 32.207 31.700 0.064 0.000 1.168 82 A N 3.014 125.886 122.820 0.087 0.000 2.610 82 A HA 0.479 4.798 4.320 -0.000 0.000 0.291 82 A C -0.166 177.519 177.584 0.167 0.000 1.086 82 A CA -0.465 51.647 52.037 0.126 0.000 0.677 82 A CB 0.932 19.917 19.000 -0.025 0.000 1.278 82 A HN 0.254 nan 8.150 nan 0.000 0.414 83 D N -0.633 119.885 120.400 0.195 0.000 2.379 83 D HA 0.441 5.081 4.640 -0.000 0.000 0.218 83 D C 0.780 177.182 176.300 0.170 0.000 1.006 83 D CA 1.650 55.743 54.000 0.155 0.000 0.893 83 D CB 0.748 41.597 40.800 0.081 0.000 1.019 83 D HN 1.285 nan 8.370 nan 0.000 0.503 84 G N -0.357 108.512 108.800 0.115 0.000 2.361 84 G HA2 0.131 4.091 3.960 -0.000 0.000 0.331 84 G HA3 0.131 4.091 3.960 -0.000 0.000 0.331 84 G C -1.594 173.200 174.900 -0.176 0.000 1.324 84 G CA -1.005 44.131 45.100 0.060 0.000 0.984 84 G HN 0.025 nan 8.290 nan 0.000 0.586 85 I N 0.329 120.841 120.570 -0.096 0.000 2.603 85 I HA 0.731 4.901 4.170 -0.000 0.000 0.300 85 I C -0.102 176.091 176.117 0.128 0.000 1.017 85 I CA -1.061 60.169 61.300 -0.116 0.000 1.098 85 I CB 2.183 40.018 38.000 -0.275 0.000 1.279 85 I HN 0.629 nan 8.210 nan 0.000 0.437 86 I N 4.818 125.462 120.570 0.122 0.000 2.478 86 I HA 0.374 4.544 4.170 -0.000 0.000 0.287 86 I C -1.431 174.882 176.117 0.328 0.000 1.042 86 I CA -0.676 60.748 61.300 0.207 0.000 1.067 86 I CB 1.741 39.747 38.000 0.010 0.000 1.233 86 I HN 0.499 nan 8.210 nan 0.000 0.431 87 F N 10.011 130.128 119.950 0.279 0.000 2.445 87 F HA 0.535 5.062 4.527 -0.000 0.000 0.359 87 F C -1.050 174.857 175.800 0.178 0.000 1.101 87 F CA -0.419 57.613 58.000 0.053 0.000 1.177 87 F CB 0.478 39.589 39.000 0.186 0.000 1.110 87 F HN 0.364 nan 8.300 nan 0.000 0.522 88 F N 5.419 124.921 119.950 -0.746 0.000 2.640 88 F HA 0.851 5.377 4.527 -0.000 0.000 0.324 88 F C -1.818 173.610 175.800 -0.620 0.000 1.077 88 F CA -1.571 56.135 58.000 -0.490 0.000 0.965 88 F CB 1.395 40.240 39.000 -0.258 0.000 1.351 88 F HN 0.198 nan 8.300 nan 0.000 0.487 89 I N 1.928 122.269 120.570 -0.380 0.000 2.534 89 I HA 0.790 4.960 4.170 -0.000 0.000 0.288 89 I C -0.641 175.350 176.117 -0.210 0.000 1.077 89 I CA -0.868 60.081 61.300 -0.585 0.000 1.051 89 I CB 1.637 39.323 38.000 -0.524 0.000 1.234 89 I HN 1.032 nan 8.210 nan 0.000 0.425 90 A N 6.479 129.139 122.820 -0.267 0.000 2.583 90 A HA 0.920 5.240 4.320 -0.000 0.000 0.289 90 A C -2.997 174.454 177.584 -0.222 0.000 1.151 90 A CA -1.728 50.240 52.037 -0.116 0.000 0.695 90 A CB 1.524 20.609 19.000 0.143 0.000 1.290 90 A HN 0.382 nan 8.150 nan 0.000 0.419 91 P HA 0.072 nan 4.420 nan 0.000 0.268 91 P C 0.489 177.707 177.300 -0.135 0.000 1.208 91 P CA 0.362 63.342 63.100 -0.199 0.000 0.777 91 P CB 0.403 31.986 31.700 -0.194 0.000 0.875 92 E N 1.437 121.566 120.200 -0.118 0.000 2.265 92 E HA -0.247 4.102 4.350 -0.000 0.000 0.196 92 E C 0.394 176.952 176.600 -0.071 0.000 0.996 92 E CA 1.590 57.930 56.400 -0.099 0.000 0.832 92 E CB -0.662 28.985 29.700 -0.088 0.000 0.756 92 E HN 0.523 nan 8.360 nan 0.000 0.491 93 D N 0.581 120.947 120.400 -0.056 0.000 2.340 93 D HA -0.049 4.591 4.640 -0.000 0.000 0.220 93 D C 0.475 176.760 176.300 -0.025 0.000 1.039 93 D CA 0.054 54.033 54.000 -0.035 0.000 0.866 93 D CB 0.128 40.914 40.800 -0.022 0.000 0.913 93 D HN -0.029 nan 8.370 nan 0.000 0.523 94 T N 0.300 114.837 114.554 -0.027 0.000 2.933 94 T HA 0.011 4.360 4.350 -0.000 0.000 0.306 94 T C -0.343 174.357 174.700 0.000 0.000 1.045 94 T CA 0.284 62.384 62.100 -0.001 0.000 1.143 94 T CB 0.356 69.248 68.868 0.040 0.000 1.003 94 T HN 0.105 nan 8.240 nan 0.000 0.540 95 Q N 2.820 122.615 119.800 -0.009 0.000 2.553 95 Q HA 0.431 4.771 4.340 -0.000 0.000 0.293 95 Q C -0.266 175.703 176.000 -0.052 0.000 1.038 95 Q CA -0.787 55.003 55.803 -0.022 0.000 0.777 95 Q CB 1.843 30.569 28.738 -0.019 0.000 1.487 95 Q HN 0.730 nan 8.270 nan 0.000 0.426 96 I N 2.811 123.343 120.570 -0.063 0.000 2.618 96 I HA 0.049 4.219 4.170 -0.000 0.000 0.284 96 I C -1.822 174.251 176.117 -0.074 0.000 1.146 96 I CA -1.293 59.950 61.300 -0.095 0.000 1.425 96 I CB 0.107 38.058 38.000 -0.082 0.000 1.383 96 I HN 0.192 nan 8.210 nan 0.000 0.562 97 P HA -0.022 nan 4.420 nan 0.000 0.264 97 P C -0.490 176.786 177.300 -0.039 0.000 1.183 97 P CA -0.092 62.974 63.100 -0.055 0.000 0.763 97 P CB 0.461 32.121 31.700 -0.066 0.000 0.807 98 A N 3.604 126.410 122.820 -0.022 0.000 2.520 98 A HA 0.420 4.740 4.320 -0.000 0.000 0.245 98 A C 1.468 179.043 177.584 -0.014 0.000 1.072 98 A CA 0.475 52.502 52.037 -0.016 0.000 0.761 98 A CB -1.109 17.886 19.000 -0.008 0.000 1.004 98 A HN 0.915 nan 8.150 nan 0.000 0.499 99 G N 1.952 110.743 108.800 -0.015 0.000 2.249 99 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.273 99 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.273 99 G C 0.504 175.396 174.900 -0.013 0.000 1.036 99 G CA 0.699 45.792 45.100 -0.011 0.000 0.824 99 G HN 1.787 nan 8.290 nan 0.000 0.504 100 S N -0.668 115.017 115.700 -0.024 0.000 2.552 100 S HA 0.290 4.760 4.470 -0.000 0.000 0.289 100 S C 1.792 176.380 174.600 -0.020 0.000 1.304 100 S CA 0.214 58.396 58.200 -0.031 0.000 1.063 100 S CB 0.058 63.223 63.200 -0.057 0.000 0.848 100 S HN 1.177 nan 8.310 nan 0.000 0.499 101 I N 2.716 123.282 120.570 -0.007 0.000 3.861 101 I HA 0.411 4.581 4.170 -0.000 0.000 0.329 101 I C 1.164 177.280 176.117 -0.003 0.000 1.321 101 I CA -0.044 61.258 61.300 0.003 0.000 1.126 101 I CB -1.182 36.833 38.000 0.024 0.000 1.018 101 I HN 0.853 nan 8.210 nan 0.000 0.407 102 G N 2.092 110.877 108.800 -0.023 0.000 2.634 102 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.309 102 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.309 102 G C 0.792 175.686 174.900 -0.009 0.000 1.265 102 G CA 0.616 45.695 45.100 -0.035 0.000 0.998 102 G HN 1.434 nan 8.290 nan 0.000 0.551 103 G N -1.135 107.659 108.800 -0.010 0.000 2.634 103 G HA2 0.109 4.069 3.960 -0.000 0.000 0.309 103 G HA3 0.109 4.069 3.960 -0.000 0.000 0.309 103 G C 1.948 176.890 174.900 0.069 0.000 1.265 103 G CA 2.333 47.441 45.100 0.014 0.000 0.998 103 G HN 2.454 nan 8.290 nan 0.000 0.551 104 G N -0.538 108.377 108.800 0.192 0.000 2.535 104 G HA2 0.156 4.116 3.960 -0.000 0.000 0.218 104 G HA3 0.156 4.116 3.960 -0.000 0.000 0.218 104 G C 1.790 176.748 174.900 0.097 0.000 1.122 104 G CA 2.228 47.507 45.100 0.298 0.000 0.769 104 G HN 1.885 nan 8.290 nan 0.000 0.549 105 T N -1.230 113.341 114.554 0.028 0.000 3.160 105 T HA 0.165 4.515 4.350 -0.000 0.000 0.257 105 T C 1.620 176.190 174.700 -0.217 0.000 1.147 105 T CA 0.305 62.310 62.100 -0.160 0.000 1.064 105 T CB -0.291 68.529 68.868 -0.080 0.000 0.949 105 T HN 0.362 nan 8.240 nan 0.000 0.526 106 L N 0.223 121.349 121.223 -0.162 0.000 4.269 106 L HA -0.272 4.068 4.340 -0.000 0.000 0.431 106 L C 1.504 178.191 176.870 -0.304 0.000 1.139 106 L CA 0.624 55.335 54.840 -0.216 0.000 0.982 106 L CB -2.279 39.648 42.059 -0.221 0.000 1.915 106 L HN 0.702 nan 8.230 nan 0.000 1.015 107 G N -1.059 107.576 108.800 -0.275 0.000 2.143 107 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.248 107 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.248 107 G C 0.480 175.111 174.900 -0.448 0.000 0.991 107 G CA 0.657 45.578 45.100 -0.299 0.000 0.689 107 G HN 1.044 nan 8.290 nan 0.000 0.522 108 V N -3.154 116.428 119.914 -0.552 0.000 3.426 108 V HA 0.661 4.780 4.120 -0.000 0.000 0.279 108 V C 0.814 176.558 176.094 -0.584 0.000 1.544 108 V CA 1.210 63.027 62.300 -0.805 0.000 1.017 108 V CB 0.281 31.241 31.823 -1.439 0.000 0.821 108 V HN 1.450 nan 8.190 nan 0.000 0.432 109 S N 0.980 116.473 115.700 -0.346 0.000 2.709 109 S HA 0.697 5.166 4.470 -0.000 0.000 0.302 109 S C -0.568 173.991 174.600 -0.068 0.000 1.127 109 S CA -0.013 58.112 58.200 -0.125 0.000 0.905 109 S CB 2.214 65.370 63.200 -0.073 0.000 1.151 109 S HN 0.512 nan 8.310 nan 0.000 0.510 110 D N 0.333 120.733 120.400 -0.000 0.000 2.403 110 D HA 0.267 4.906 4.640 -0.000 0.000 0.278 110 D C 1.200 177.536 176.300 0.059 0.000 1.230 110 D CA -0.199 53.814 54.000 0.022 0.000 1.062 110 D CB -1.022 39.800 40.800 0.037 0.000 1.119 110 D HN 0.444 nan 8.370 nan 0.000 0.557 111 T N -0.862 113.741 114.554 0.081 0.000 2.788 111 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 111 T C 1.470 176.306 174.700 0.226 0.000 1.044 111 T CA 1.017 63.194 62.100 0.129 0.000 1.139 111 T CB -0.113 68.803 68.868 0.081 0.000 0.867 111 T HN 0.301 nan 8.240 nan 0.000 0.454 112 K N 0.492 121.002 120.400 0.183 0.000 2.365 112 K HA 0.128 4.448 4.320 -0.000 0.000 0.199 112 K C 1.730 178.522 176.600 0.320 0.000 1.045 112 K CA 0.730 57.156 56.287 0.232 0.000 0.962 112 K CB -0.326 32.251 32.500 0.128 0.000 0.759 112 K HN 0.514 nan 8.250 nan 0.000 0.469 113 G N 0.863 109.743 108.800 0.134 0.000 2.132 113 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.234 113 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.234 113 G C 0.132 175.022 174.900 -0.016 0.000 0.989 113 G CA 0.229 45.218 45.100 -0.186 0.000 0.676 113 G HN 0.544 nan 8.290 nan 0.000 0.522 114 A N -0.544 122.312 122.820 0.061 0.000 2.303 114 A HA 1.037 5.357 4.320 -0.000 0.000 0.317 114 A C 0.719 178.396 177.584 0.155 0.000 1.149 114 A CA 0.578 52.666 52.037 0.084 0.000 0.822 114 A CB 1.681 20.712 19.000 0.052 0.000 1.131 114 A HN 2.009 nan 8.150 nan 0.000 0.493 115 G N -0.613 108.318 108.800 0.219 0.000 2.550 115 G HA2 0.475 4.435 3.960 -0.000 0.000 0.293 115 G HA3 0.475 4.435 3.960 -0.000 0.000 0.293 115 G C -1.512 173.544 174.900 0.259 0.000 1.402 115 G CA -0.581 44.726 45.100 0.345 0.000 0.784 115 G HN 0.956 nan 8.290 nan 0.000 0.482 116 H N -0.067 119.137 119.070 0.223 0.000 2.632 116 H HA 0.608 5.164 4.556 -0.000 0.000 0.258 116 H C -0.809 174.630 175.328 0.185 0.000 1.278 116 H CA -0.881 55.212 56.048 0.074 0.000 1.352 116 H CB 0.040 29.835 29.762 0.055 0.000 1.418 116 H HN 0.490 nan 8.280 nan 0.000 0.513 117 F N 1.383 121.404 119.950 0.119 0.000 2.817 117 F HA 0.595 5.122 4.527 -0.000 0.000 0.317 117 F C -2.319 173.513 175.800 0.053 0.000 1.168 117 F CA -1.099 56.922 58.000 0.035 0.000 0.911 117 F CB 0.884 39.904 39.000 0.033 0.000 1.337 117 F HN -0.057 nan 8.300 nan 0.000 0.464 118 V N 0.879 120.885 119.914 0.153 0.000 2.686 118 V HA 0.938 5.058 4.120 -0.000 0.000 0.306 118 V C -0.198 176.056 176.094 0.267 0.000 1.065 118 V CA -0.010 62.339 62.300 0.081 0.000 0.894 118 V CB 1.194 33.042 31.823 0.041 0.000 1.004 118 V HN 1.385 nan 8.190 nan 0.000 0.424 119 G N 2.347 111.329 108.800 0.302 0.000 2.608 119 G HA2 0.611 4.570 3.960 -0.000 0.000 0.291 119 G HA3 0.611 4.570 3.960 -0.000 0.000 0.291 119 G C -1.995 173.073 174.900 0.279 0.000 1.425 119 G CA -0.532 44.760 45.100 0.321 0.000 0.787 119 G HN 0.522 nan 8.290 nan 0.000 0.484 120 V N 1.306 121.409 119.914 0.315 0.000 2.357 120 V HA 0.428 4.548 4.120 -0.000 0.000 0.284 120 V C 0.116 176.169 176.094 -0.069 0.000 1.018 120 V CA -0.657 61.720 62.300 0.128 0.000 0.841 120 V CB 0.860 32.806 31.823 0.204 0.000 0.991 120 V HN 0.907 nan 8.190 nan 0.000 0.437 121 E N 4.125 124.211 120.200 -0.190 0.000 2.242 121 E HA 0.578 4.928 4.350 -0.000 0.000 0.275 121 E C -1.434 174.832 176.600 -0.557 0.000 1.002 121 E CA -0.643 55.627 56.400 -0.217 0.000 0.841 121 E CB 1.411 31.080 29.700 -0.051 0.000 1.109 121 E HN 0.455 nan 8.360 nan 0.000 0.394 122 F N 1.548 121.483 119.950 -0.025 0.000 2.449 122 F HA 0.195 4.721 4.527 -0.000 0.000 0.344 122 F C -0.188 175.659 175.800 0.077 0.000 1.180 122 F CA -0.958 57.007 58.000 -0.058 0.000 1.209 122 F CB 0.876 39.803 39.000 -0.121 0.000 1.440 122 F HN 0.447 nan 8.300 nan 0.000 0.526 123 D N 1.396 121.799 120.400 0.005 0.000 2.317 123 D HA 0.081 4.720 4.640 -0.000 0.000 0.252 123 D C 1.104 177.404 176.300 -0.000 0.000 1.174 123 D CA 0.239 54.182 54.000 -0.095 0.000 0.866 123 D CB 1.447 41.998 40.800 -0.414 0.000 1.127 123 D HN 0.504 nan 8.370 nan 0.000 0.467 124 T N 1.022 115.672 114.554 0.161 0.000 3.069 124 T HA 0.095 4.445 4.350 -0.000 0.000 0.252 124 T C 0.275 175.113 174.700 0.231 0.000 1.053 124 T CA -0.214 61.996 62.100 0.183 0.000 0.964 124 T CB -0.133 68.845 68.868 0.183 0.000 1.005 124 T HN 0.326 nan 8.240 nan 0.000 0.532 125 Y N 1.352 121.725 120.300 0.120 0.000 2.391 125 Y HA 0.603 5.153 4.550 -0.000 0.000 0.341 125 Y C -0.472 175.544 175.900 0.193 0.000 0.965 125 Y CA -1.542 56.641 58.100 0.138 0.000 1.067 125 Y CB 2.326 40.857 38.460 0.119 0.000 1.199 125 Y HN 0.019 nan 8.280 nan 0.000 0.450 126 S N 4.863 120.248 115.700 -0.525 0.000 2.411 126 S HA 0.276 4.746 4.470 -0.000 0.000 0.304 126 S C -0.896 173.534 174.600 -0.284 0.000 1.098 126 S CA -0.481 57.563 58.200 -0.260 0.000 1.068 126 S CB -0.855 62.221 63.200 -0.207 0.000 1.032 126 S HN 0.741 nan 8.310 nan 0.000 0.511 127 N N 2.884 121.618 118.700 0.057 0.000 2.645 127 N HA 0.124 4.864 4.740 -0.000 0.000 0.233 127 N C 1.180 176.707 175.510 0.029 0.000 1.058 127 N CA -0.388 52.737 53.050 0.125 0.000 0.942 127 N CB 1.183 39.851 38.487 0.302 0.000 1.210 127 N HN 0.588 nan 8.380 nan 0.000 0.512 128 S N 1.291 116.976 115.700 -0.025 0.000 2.423 128 S HA -0.301 4.168 4.470 -0.000 0.000 0.238 128 S C 1.690 176.249 174.600 -0.068 0.000 1.028 128 S CA 1.110 59.288 58.200 -0.036 0.000 1.000 128 S CB -0.208 62.970 63.200 -0.036 0.000 0.797 128 S HN 0.715 nan 8.310 nan 0.000 0.487 129 E N 1.161 121.254 120.200 -0.177 0.000 2.338 129 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 129 E C 0.659 177.105 176.600 -0.258 0.000 1.007 129 E CA 0.906 57.136 56.400 -0.284 0.000 0.849 129 E CB -0.567 28.859 29.700 -0.457 0.000 0.774 129 E HN 0.866 nan 8.360 nan 0.000 0.506 130 Y N 0.942 121.273 120.300 0.051 0.000 2.636 130 Y HA 0.270 4.820 4.550 -0.000 0.000 0.260 130 Y C 0.140 176.063 175.900 0.038 0.000 1.177 130 Y CA -0.693 57.439 58.100 0.054 0.000 1.209 130 Y CB 0.174 38.682 38.460 0.080 0.000 1.166 130 Y HN -0.111 nan 8.280 nan 0.000 0.531 131 N N 1.323 120.092 118.700 0.116 0.000 2.721 131 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 131 N C -1.018 174.514 175.510 0.037 0.000 1.072 131 N CA 0.954 54.039 53.050 0.058 0.000 0.710 131 N CB -0.877 37.642 38.487 0.052 0.000 0.993 131 N HN 0.432 nan 8.380 nan 0.000 0.547 132 D N 0.939 121.372 120.400 0.056 0.000 2.414 132 D HA 0.220 4.860 4.640 -0.000 0.000 0.242 132 D C -1.886 174.347 176.300 -0.112 0.000 1.129 132 D CA -0.760 53.236 54.000 -0.007 0.000 0.885 132 D CB 0.598 41.466 40.800 0.112 0.000 1.198 132 D HN 0.132 nan 8.370 nan 0.000 0.437 133 P HA 0.134 nan 4.420 nan 0.000 0.272 133 P C -1.968 175.274 177.300 -0.096 0.000 1.230 133 P CA -0.996 61.989 63.100 -0.192 0.000 0.788 133 P CB 0.265 31.798 31.700 -0.279 0.000 0.949 134 P HA -0.055 nan 4.420 nan 0.000 0.244 134 P C -0.071 177.239 177.300 0.017 0.000 1.211 134 P CA 0.999 64.087 63.100 -0.020 0.000 0.760 134 P CB -0.145 31.546 31.700 -0.016 0.000 0.961 135 T N -4.594 110.002 114.554 0.070 0.000 2.812 135 T HA 0.345 4.695 4.350 -0.000 0.000 0.294 135 T C -0.590 174.284 174.700 0.290 0.000 1.159 135 T CA -0.880 61.296 62.100 0.126 0.000 1.008 135 T CB 0.987 69.915 68.868 0.100 0.000 1.289 135 T HN -0.311 nan 8.240 nan 0.000 0.514 136 D N 1.921 122.458 120.400 0.228 0.000 2.419 136 D HA 0.320 4.960 4.640 -0.000 0.000 0.236 136 D C 0.256 176.849 176.300 0.488 0.000 1.165 136 D CA 0.820 54.984 54.000 0.273 0.000 0.882 136 D CB 0.175 41.010 40.800 0.058 0.000 1.201 136 D HN 0.817 nan 8.370 nan 0.000 0.443 137 H N -2.599 116.753 119.070 0.471 0.000 3.003 137 H HA 0.451 5.007 4.556 -0.000 0.000 0.327 137 H C -1.569 173.930 175.328 0.286 0.000 1.353 137 H CA -0.920 55.367 56.048 0.398 0.000 1.142 137 H CB -0.040 29.846 29.762 0.208 0.000 1.864 137 H HN 0.079 nan 8.280 nan 0.000 0.529 138 V N 0.442 120.460 119.914 0.174 0.000 2.547 138 V HA 0.729 4.849 4.120 -0.000 0.000 0.299 138 V C 0.593 176.688 176.094 0.001 0.000 1.040 138 V CA 0.124 62.327 62.300 -0.161 0.000 0.913 138 V CB 1.501 33.149 31.823 -0.292 0.000 0.992 138 V HN 1.053 nan 8.190 nan 0.000 0.449 139 G N 3.208 111.960 108.800 -0.079 0.000 2.696 139 G HA2 0.652 4.612 3.960 -0.000 0.000 0.295 139 G HA3 0.652 4.612 3.960 -0.000 0.000 0.295 139 G C -1.497 173.405 174.900 0.004 0.000 1.398 139 G CA -0.577 44.543 45.100 0.034 0.000 0.920 139 G HN 0.404 nan 8.290 nan 0.000 0.492 140 I N 2.185 122.781 120.570 0.042 0.000 2.307 140 I HA 0.288 4.458 4.170 -0.000 0.000 0.289 140 I C -0.886 175.273 176.117 0.070 0.000 1.021 140 I CA -0.714 60.626 61.300 0.066 0.000 1.224 140 I CB 1.264 39.305 38.000 0.069 0.000 1.376 140 I HN 0.302 nan 8.210 nan 0.000 0.470 141 D N 6.393 126.852 120.400 0.099 0.000 2.233 141 D HA 0.374 5.013 4.640 -0.000 0.000 0.240 141 D C -0.355 175.931 176.300 -0.024 0.000 1.074 141 D CA -0.207 53.843 54.000 0.083 0.000 0.838 141 D CB 3.059 44.004 40.800 0.243 0.000 1.124 141 D HN 0.077 nan 8.370 nan 0.000 0.475 142 V N 3.369 123.205 119.914 -0.130 0.000 2.357 142 V HA 0.205 4.324 4.120 -0.000 0.000 0.281 142 V C 0.546 176.422 176.094 -0.363 0.000 1.015 142 V CA -0.743 61.427 62.300 -0.217 0.000 0.827 142 V CB 0.449 32.217 31.823 -0.091 0.000 1.018 142 V HN 0.698 nan 8.190 nan 0.000 0.432 143 N N 2.127 120.382 118.700 -0.742 0.000 2.708 143 N HA -0.193 4.547 4.740 -0.000 0.000 0.251 143 N C 0.051 175.291 175.510 -0.449 0.000 1.123 143 N CA 1.017 53.648 53.050 -0.698 0.000 0.739 143 N CB -0.343 37.965 38.487 -0.297 0.000 1.113 143 N HN 0.775 nan 8.380 nan 0.000 0.561 144 S N -1.453 114.009 115.700 -0.396 0.000 2.614 144 S HA 0.319 4.789 4.470 -0.000 0.000 0.280 144 S C 0.343 175.010 174.600 0.113 0.000 1.111 144 S CA -0.329 57.861 58.200 -0.016 0.000 0.847 144 S CB 1.153 64.332 63.200 -0.034 0.000 1.079 144 S HN 0.364 nan 8.310 nan 0.000 0.452 145 V N -0.155 119.792 119.914 0.054 0.000 3.623 145 V HA 0.383 4.502 4.120 -0.000 0.000 0.271 145 V C 0.599 176.694 176.094 0.002 0.000 1.248 145 V CA 0.913 63.200 62.300 -0.021 0.000 1.156 145 V CB -0.460 31.194 31.823 -0.281 0.000 0.870 145 V HN 0.765 nan 8.190 nan 0.000 0.453 146 D N 2.306 122.726 120.400 0.034 0.000 2.483 146 D HA 0.186 4.826 4.640 -0.000 0.000 0.220 146 D C 0.261 176.596 176.300 0.059 0.000 1.173 146 D CA 0.257 54.310 54.000 0.089 0.000 0.964 146 D CB 0.372 41.233 40.800 0.101 0.000 1.046 146 D HN 0.440 nan 8.370 nan 0.000 0.517 147 S N 1.624 117.367 115.700 0.071 0.000 2.573 147 S HA -0.049 4.421 4.470 -0.000 0.000 0.297 147 S C 1.837 176.459 174.600 0.037 0.000 1.280 147 S CA -0.642 57.595 58.200 0.062 0.000 1.061 147 S CB 1.546 64.796 63.200 0.084 0.000 0.812 147 S HN 0.345 nan 8.310 nan 0.000 0.500 148 V N 2.643 122.575 119.914 0.029 0.000 2.667 148 V HA 0.024 4.144 4.120 -0.000 0.000 0.252 148 V C 0.959 177.066 176.094 0.023 0.000 1.065 148 V CA 1.535 63.847 62.300 0.019 0.000 1.083 148 V CB -0.535 31.296 31.823 0.014 0.000 0.692 148 V HN 0.812 nan 8.190 nan 0.000 0.468 149 K N -0.391 120.028 120.400 0.031 0.000 2.572 149 K HA 0.436 4.756 4.320 -0.000 0.000 0.263 149 K C -0.949 175.674 176.600 0.040 0.000 0.932 149 K CA -0.191 56.114 56.287 0.029 0.000 0.838 149 K CB 2.155 34.672 32.500 0.029 0.000 1.366 149 K HN 0.184 nan 8.250 nan 0.000 0.425 150 T N -1.323 113.253 114.554 0.037 0.000 2.865 150 T HA 0.710 5.060 4.350 -0.000 0.000 0.294 150 T C -1.370 173.370 174.700 0.066 0.000 1.119 150 T CA -0.805 61.332 62.100 0.062 0.000 1.007 150 T CB 1.788 70.672 68.868 0.027 0.000 1.225 150 T HN 0.320 nan 8.240 nan 0.000 0.515 151 V N 1.498 121.479 119.914 0.112 0.000 2.851 151 V HA 0.591 4.711 4.120 -0.000 0.000 0.307 151 V C -2.869 173.346 176.094 0.202 0.000 1.129 151 V CA -2.323 60.048 62.300 0.119 0.000 0.932 151 V CB 2.320 34.198 31.823 0.091 0.000 1.024 151 V HN 0.875 nan 8.190 nan 0.000 0.426 152 P HA 0.145 nan 4.420 nan 0.000 0.264 152 P C -1.525 175.987 177.300 0.354 0.000 1.183 152 P CA 0.562 63.803 63.100 0.234 0.000 0.763 152 P CB 0.226 32.017 31.700 0.152 0.000 0.807 153 W N 3.417 124.805 121.300 0.147 0.000 3.042 153 W HA 0.538 5.198 4.660 -0.000 0.000 0.342 153 W C -1.720 174.880 176.519 0.134 0.000 1.240 153 W CA -0.605 56.829 57.345 0.148 0.000 1.166 153 W CB 1.375 30.947 29.460 0.186 0.000 1.469 153 W HN 0.145 nan 8.180 nan 0.000 0.579 154 N N 1.854 120.171 118.700 -0.639 0.000 2.519 154 N HA 0.320 5.060 4.740 -0.000 0.000 0.286 154 N C -1.854 172.994 175.510 -1.104 0.000 1.079 154 N CA -0.249 52.426 53.050 -0.626 0.000 0.878 154 N CB 2.042 40.375 38.487 -0.256 0.000 1.375 154 N HN 0.292 nan 8.380 nan 0.000 0.514 155 S N 2.712 117.836 115.700 -0.959 0.000 2.439 155 S HA 0.438 4.908 4.470 -0.000 0.000 0.282 155 S C -0.605 173.817 174.600 -0.298 0.000 1.170 155 S CA -0.459 57.289 58.200 -0.753 0.000 1.054 155 S CB 0.042 62.947 63.200 -0.492 0.000 0.956 155 S HN 0.321 nan 8.310 nan 0.000 0.490 156 V N 5.209 125.018 119.914 -0.174 0.000 2.370 156 V HA 0.355 4.475 4.120 -0.000 0.000 0.283 156 V C 0.593 176.677 176.094 -0.017 0.000 1.023 156 V CA -0.758 61.495 62.300 -0.078 0.000 0.857 156 V CB 1.487 33.278 31.823 -0.053 0.000 0.985 156 V HN 0.897 nan 8.190 nan 0.000 0.443 157 S N 4.082 119.774 115.700 -0.013 0.000 2.515 157 S HA 0.390 4.860 4.470 -0.000 0.000 0.285 157 S C 1.324 175.933 174.600 0.015 0.000 1.265 157 S CA 0.849 59.053 58.200 0.007 0.000 1.079 157 S CB -0.248 62.953 63.200 0.001 0.000 0.877 157 S HN 1.811 nan 8.310 nan 0.000 0.493 158 G N 2.996 111.814 108.800 0.030 0.000 2.176 158 G HA2 -0.139 3.820 3.960 -0.000 0.000 0.253 158 G HA3 -0.139 3.820 3.960 -0.000 0.000 0.253 158 G C 0.177 175.096 174.900 0.032 0.000 0.979 158 G CA 0.066 45.183 45.100 0.029 0.000 0.641 158 G HN 1.378 nan 8.290 nan 0.000 0.530 159 A N 0.006 122.847 122.820 0.036 0.000 2.309 159 A HA 0.749 5.068 4.320 -0.000 0.000 0.298 159 A C 0.432 178.030 177.584 0.022 0.000 1.165 159 A CA -0.062 51.990 52.037 0.024 0.000 0.821 159 A CB 1.358 20.368 19.000 0.016 0.000 1.102 159 A HN 1.103 nan 8.150 nan 0.000 0.500 160 V N 3.459 123.371 119.914 -0.004 0.000 2.455 160 V HA 0.248 4.368 4.120 -0.000 0.000 0.273 160 V C 0.167 176.191 176.094 -0.117 0.000 1.045 160 V CA -0.153 62.123 62.300 -0.039 0.000 0.976 160 V CB 0.919 32.729 31.823 -0.021 0.000 0.993 160 V HN 0.589 nan 8.190 nan 0.000 0.475 161 V N 5.945 125.684 119.914 -0.292 0.000 2.547 161 V HA 0.463 4.583 4.120 -0.000 0.000 0.299 161 V C 0.013 175.812 176.094 -0.492 0.000 1.040 161 V CA -0.920 61.120 62.300 -0.432 0.000 0.913 161 V CB 1.893 33.268 31.823 -0.748 0.000 0.992 161 V HN 0.850 nan 8.190 nan 0.000 0.449 162 K N 3.178 123.385 120.400 -0.321 0.000 2.244 162 K HA 0.788 5.108 4.320 -0.000 0.000 0.260 162 K C -1.423 174.982 176.600 -0.325 0.000 0.951 162 K CA -0.614 55.505 56.287 -0.280 0.000 0.826 162 K CB 2.309 34.716 32.500 -0.156 0.000 1.108 162 K HN 0.419 nan 8.250 nan 0.000 0.433 163 V N 1.945 121.577 119.914 -0.471 0.000 2.656 163 V HA 0.419 4.539 4.120 -0.000 0.000 0.307 163 V C -0.534 175.269 176.094 -0.484 0.000 1.051 163 V CA -0.769 61.226 62.300 -0.507 0.000 0.893 163 V CB 2.128 33.473 31.823 -0.796 0.000 0.999 163 V HN 0.799 nan 8.190 nan 0.000 0.426 164 T N 3.529 117.927 114.554 -0.261 0.000 2.841 164 T HA 0.734 5.083 4.350 -0.000 0.000 0.283 164 T C -0.752 173.885 174.700 -0.105 0.000 1.000 164 T CA -0.486 61.510 62.100 -0.173 0.000 0.977 164 T CB 1.870 70.673 68.868 -0.108 0.000 0.979 164 T HN 0.394 nan 8.240 nan 0.000 0.446 165 V N 3.941 123.821 119.914 -0.056 0.000 2.686 165 V HA 0.583 4.703 4.120 -0.000 0.000 0.306 165 V C -0.787 175.319 176.094 0.020 0.000 1.065 165 V CA -0.771 61.545 62.300 0.026 0.000 0.894 165 V CB 1.856 33.746 31.823 0.112 0.000 1.004 165 V HN 0.799 nan 8.190 nan 0.000 0.424 166 I N 4.435 124.988 120.570 -0.028 0.000 2.498 166 I HA 0.467 4.636 4.170 -0.000 0.000 0.290 166 I C -1.551 174.457 176.117 -0.182 0.000 1.032 166 I CA -0.783 60.447 61.300 -0.116 0.000 1.073 166 I CB 2.160 40.094 38.000 -0.110 0.000 1.251 166 I HN 0.663 nan 8.210 nan 0.000 0.426 167 Y N 5.309 125.290 120.300 -0.533 0.000 2.326 167 Y HA 0.412 4.962 4.550 -0.000 0.000 0.331 167 Y C -0.817 174.860 175.900 -0.372 0.000 0.962 167 Y CA -0.926 56.827 58.100 -0.578 0.000 1.167 167 Y CB 1.292 39.016 38.460 -1.228 0.000 1.148 167 Y HN 0.541 nan 8.280 nan 0.000 0.463 168 D N 3.062 122.998 120.400 -0.774 0.000 2.280 168 D HA 0.168 4.808 4.640 -0.000 0.000 0.243 168 D C 0.891 176.791 176.300 -0.668 0.000 1.129 168 D CA 0.232 53.910 54.000 -0.537 0.000 0.848 168 D CB 1.479 42.076 40.800 -0.338 0.000 1.107 168 D HN 0.578 nan 8.370 nan 0.000 0.471 169 S N 2.183 117.674 115.700 -0.348 0.000 2.368 169 S HA -0.221 4.248 4.470 -0.000 0.000 0.225 169 S C 1.831 176.350 174.600 -0.135 0.000 1.030 169 S CA 1.309 59.412 58.200 -0.162 0.000 0.999 169 S CB -0.605 62.610 63.200 0.025 0.000 0.844 169 S HN 0.483 nan 8.310 nan 0.000 0.459 170 S N 2.550 118.172 115.700 -0.129 0.000 2.348 170 S HA -0.138 4.332 4.470 -0.000 0.000 0.221 170 S C 2.171 176.708 174.600 -0.105 0.000 1.033 170 S CA 1.623 59.768 58.200 -0.092 0.000 1.010 170 S CB -1.697 61.457 63.200 -0.077 0.000 0.891 170 S HN 0.859 nan 8.310 nan 0.000 0.442 171 T N -1.301 113.164 114.554 -0.148 0.000 3.081 171 T HA 0.293 4.643 4.350 -0.000 0.000 0.255 171 T C 0.476 175.088 174.700 -0.145 0.000 1.113 171 T CA 0.230 62.253 62.100 -0.129 0.000 1.082 171 T CB -0.591 68.201 68.868 -0.128 0.000 0.939 171 T HN 0.435 nan 8.240 nan 0.000 0.506 172 K N 1.171 121.428 120.400 -0.238 0.000 3.117 172 K HA -0.117 4.203 4.320 -0.000 0.000 0.269 172 K C -0.769 175.719 176.600 -0.186 0.000 1.098 172 K CA 0.650 56.811 56.287 -0.209 0.000 0.785 172 K CB -2.352 30.146 32.500 -0.003 0.000 1.242 172 K HN 0.477 nan 8.250 nan 0.000 0.491 173 T N 1.082 115.428 114.554 -0.348 0.000 2.767 173 T HA 0.436 4.786 4.350 -0.000 0.000 0.288 173 T C -0.380 174.226 174.700 -0.157 0.000 0.963 173 T CA -0.710 61.281 62.100 -0.181 0.000 1.019 173 T CB 1.325 70.099 68.868 -0.157 0.000 0.923 173 T HN 0.172 nan 8.240 nan 0.000 0.468 174 L N 3.840 125.110 121.223 0.077 0.000 2.277 174 L HA 0.515 4.855 4.340 -0.000 0.000 0.284 174 L C -0.370 176.549 176.870 0.081 0.000 1.028 174 L CA 0.034 54.985 54.840 0.184 0.000 0.835 174 L CB 0.717 42.953 42.059 0.294 0.000 1.215 174 L HN 0.539 nan 8.230 nan 0.000 0.425 175 S N 3.915 119.634 115.700 0.032 0.000 2.437 175 S HA 0.725 5.195 4.470 -0.000 0.000 0.305 175 S C -0.619 173.999 174.600 0.029 0.000 1.109 175 S CA -0.596 57.612 58.200 0.014 0.000 1.099 175 S CB 1.644 64.828 63.200 -0.027 0.000 1.004 175 S HN 0.363 nan 8.310 nan 0.000 0.475 176 V N 2.376 122.309 119.914 0.031 0.000 2.448 176 V HA 0.806 4.926 4.120 -0.000 0.000 0.295 176 V C -0.137 175.961 176.094 0.007 0.000 1.025 176 V CA -0.724 61.595 62.300 0.032 0.000 0.859 176 V CB 1.421 33.271 31.823 0.046 0.000 0.988 176 V HN 0.964 nan 8.190 nan 0.000 0.431 177 A N 4.645 127.459 122.820 -0.011 0.000 2.311 177 A HA 0.823 5.142 4.320 -0.000 0.000 0.306 177 A C -0.885 176.680 177.584 -0.032 0.000 1.189 177 A CA -0.506 51.520 52.037 -0.018 0.000 0.791 177 A CB 1.428 20.410 19.000 -0.030 0.000 1.172 177 A HN 0.668 nan 8.150 nan 0.000 0.481 178 V N 2.773 122.682 119.914 -0.009 0.000 2.357 178 V HA 0.404 4.523 4.120 -0.000 0.000 0.284 178 V C 0.142 176.244 176.094 0.014 0.000 1.018 178 V CA -0.304 61.988 62.300 -0.013 0.000 0.841 178 V CB 1.439 33.257 31.823 -0.007 0.000 0.991 178 V HN 0.857 nan 8.190 nan 0.000 0.437 179 T N 5.143 119.681 114.554 -0.027 0.000 2.738 179 T HA 0.327 4.676 4.350 -0.000 0.000 0.298 179 T C 0.197 174.909 174.700 0.020 0.000 0.962 179 T CA -0.291 61.807 62.100 -0.002 0.000 0.972 179 T CB 0.194 69.041 68.868 -0.034 0.000 0.928 179 T HN 0.688 nan 8.240 nan 0.000 0.474 180 N N 1.835 120.587 118.700 0.088 0.000 2.381 180 N HA 0.160 4.900 4.740 -0.000 0.000 0.254 180 N C 1.178 176.714 175.510 0.043 0.000 1.264 180 N CA -0.568 52.549 53.050 0.111 0.000 0.942 180 N CB 0.555 39.139 38.487 0.161 0.000 1.190 180 N HN 0.522 nan 8.380 nan 0.000 0.495 181 D N 0.315 120.734 120.400 0.031 0.000 2.103 181 D HA -0.239 4.401 4.640 -0.000 0.000 0.190 181 D C 1.003 177.310 176.300 0.012 0.000 0.997 181 D CA 1.633 55.639 54.000 0.010 0.000 0.833 181 D CB -0.255 40.550 40.800 0.007 0.000 0.961 181 D HN 0.762 nan 8.370 nan 0.000 0.447 182 N N -1.757 116.953 118.700 0.018 0.000 2.609 182 N HA -0.021 4.718 4.740 -0.000 0.000 0.190 182 N C 1.351 176.872 175.510 0.018 0.000 1.157 182 N CA 0.794 53.853 53.050 0.016 0.000 0.918 182 N CB 0.322 38.818 38.487 0.016 0.000 0.978 182 N HN 0.345 nan 8.380 nan 0.000 0.448 183 G N 0.355 109.167 108.800 0.020 0.000 2.349 183 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.213 183 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.213 183 G C -0.444 174.472 174.900 0.028 0.000 1.044 183 G CA 0.026 45.136 45.100 0.018 0.000 0.633 183 G HN 0.437 nan 8.290 nan 0.000 0.506 184 D N 1.760 122.184 120.400 0.040 0.000 2.506 184 D HA 0.441 5.080 4.640 -0.000 0.000 0.234 184 D C 1.119 177.460 176.300 0.067 0.000 1.143 184 D CA 0.951 54.983 54.000 0.053 0.000 0.871 184 D CB 0.711 41.550 40.800 0.066 0.000 1.190 184 D HN 0.953 nan 8.370 nan 0.000 0.459 185 I N -2.322 118.285 120.570 0.062 0.000 2.797 185 I HA 0.637 4.807 4.170 -0.000 0.000 0.307 185 I C -0.554 175.613 176.117 0.084 0.000 1.033 185 I CA -0.610 60.728 61.300 0.063 0.000 1.071 185 I CB 2.367 40.386 38.000 0.031 0.000 1.255 185 I HN -0.002 nan 8.210 nan 0.000 0.445 186 T N 2.589 117.196 114.554 0.088 0.000 2.879 186 T HA 0.557 4.907 4.350 -0.000 0.000 0.290 186 T C -0.319 174.410 174.700 0.048 0.000 0.993 186 T CA -0.541 61.617 62.100 0.096 0.000 0.975 186 T CB 1.690 70.653 68.868 0.158 0.000 0.981 186 T HN 0.920 nan 8.240 nan 0.000 0.439 187 T N 0.784 115.363 114.554 0.041 0.000 2.930 187 T HA 0.887 5.237 4.350 -0.000 0.000 0.290 187 T C -0.642 174.071 174.700 0.022 0.000 1.052 187 T CA -0.928 61.185 62.100 0.022 0.000 1.017 187 T CB 1.779 70.656 68.868 0.015 0.000 1.137 187 T HN 0.659 nan 8.240 nan 0.000 0.511 188 I N 0.147 120.726 120.570 0.015 0.000 2.787 188 I HA 0.674 4.843 4.170 -0.000 0.000 0.294 188 I C -1.792 174.337 176.117 0.021 0.000 1.365 188 I CA -0.787 60.524 61.300 0.018 0.000 1.029 188 I CB 1.684 39.691 38.000 0.011 0.000 1.313 188 I HN 1.207 nan 8.210 nan 0.000 0.431 189 A N 5.032 127.866 122.820 0.023 0.000 2.539 189 A HA 0.891 5.210 4.320 -0.000 0.000 0.296 189 A C -1.537 176.065 177.584 0.030 0.000 1.073 189 A CA -0.433 51.619 52.037 0.025 0.000 0.700 189 A CB 2.107 21.110 19.000 0.006 0.000 1.296 189 A HN 0.629 nan 8.150 nan 0.000 0.405 190 Q N 0.252 120.077 119.800 0.041 0.000 2.438 190 Q HA 0.496 4.836 4.340 -0.000 0.000 0.272 190 Q C -2.151 173.882 176.000 0.055 0.000 0.994 190 Q CA -0.404 55.425 55.803 0.044 0.000 0.887 190 Q CB 1.960 30.731 28.738 0.054 0.000 1.432 190 Q HN 0.833 nan 8.270 nan 0.000 0.392 191 V N 3.665 123.602 119.914 0.038 0.000 2.455 191 V HA 0.521 4.641 4.120 -0.000 0.000 0.273 191 V C -0.567 175.571 176.094 0.073 0.000 1.045 191 V CA -0.205 62.120 62.300 0.042 0.000 0.976 191 V CB 1.121 32.950 31.823 0.010 0.000 0.993 191 V HN 0.604 nan 8.190 nan 0.000 0.475 192 V N 4.315 124.312 119.914 0.138 0.000 2.482 192 V HA 0.308 4.428 4.120 -0.000 0.000 0.295 192 V C -0.314 175.883 176.094 0.173 0.000 1.026 192 V CA -0.785 61.598 62.300 0.139 0.000 0.856 192 V CB 1.922 33.838 31.823 0.155 0.000 1.001 192 V HN 0.823 nan 8.190 nan 0.000 0.424 193 D N 4.354 124.803 120.400 0.082 0.000 2.402 193 D HA 0.224 4.863 4.640 -0.000 0.000 0.235 193 D C 1.111 177.422 176.300 0.019 0.000 1.226 193 D CA 0.090 54.121 54.000 0.052 0.000 0.918 193 D CB 0.979 41.768 40.800 -0.018 0.000 1.043 193 D HN 0.470 nan 8.370 nan 0.000 0.506 194 L N 3.289 124.545 121.223 0.055 0.000 2.083 194 L HA -0.157 4.182 4.340 -0.000 0.000 0.209 194 L C 2.410 179.236 176.870 -0.074 0.000 1.083 194 L CA 0.924 55.769 54.840 0.008 0.000 0.752 194 L CB -0.284 41.776 42.059 0.001 0.000 0.899 194 L HN 0.393 nan 8.230 nan 0.000 0.433 195 K N 0.386 120.613 120.400 -0.289 0.000 2.281 195 K HA -0.194 4.126 4.320 -0.000 0.000 0.203 195 K C 1.799 178.028 176.600 -0.617 0.000 1.046 195 K CA 1.373 57.105 56.287 -0.925 0.000 0.938 195 K CB 0.044 32.035 32.500 -0.848 0.000 0.737 195 K HN 0.331 nan 8.250 nan 0.000 0.458 196 A N -0.137 122.525 122.820 -0.263 0.000 2.140 196 A HA 0.088 4.408 4.320 -0.000 0.000 0.209 196 A C 1.395 178.963 177.584 -0.027 0.000 1.181 196 A CA 0.203 52.155 52.037 -0.141 0.000 0.824 196 A CB 0.249 19.182 19.000 -0.111 0.000 0.879 196 A HN 0.051 nan 8.150 nan 0.000 0.480 197 K N -0.690 119.719 120.400 0.015 0.000 2.354 197 K HA 0.441 4.761 4.320 -0.000 0.000 0.194 197 K C -0.170 176.567 176.600 0.229 0.000 1.038 197 K CA 0.375 56.709 56.287 0.079 0.000 1.052 197 K CB 0.286 32.805 32.500 0.032 0.000 0.861 197 K HN 0.425 nan 8.250 nan 0.000 0.535 198 L N 1.289 122.651 121.223 0.232 0.000 2.376 198 L HA 0.413 4.753 4.340 -0.000 0.000 0.258 198 L C -2.479 174.633 176.870 0.404 0.000 1.013 198 L CA -2.199 52.789 54.840 0.246 0.000 0.822 198 L CB 2.680 44.800 42.059 0.103 0.000 1.388 198 L HN -0.177 nan 8.230 nan 0.000 0.413 199 P HA 0.132 nan 4.420 nan 0.000 0.275 199 P C -0.139 177.122 177.300 -0.065 0.000 1.266 199 P CA -0.268 62.933 63.100 0.168 0.000 0.793 199 P CB 0.841 32.555 31.700 0.023 0.000 1.074 200 E N -0.203 119.637 120.200 -0.600 0.000 2.118 200 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 200 E C 0.374 176.699 176.600 -0.458 0.000 0.992 200 E CA 1.257 57.012 56.400 -1.074 0.000 0.804 200 E CB -0.070 29.019 29.700 -1.018 0.000 0.741 200 E HN 0.355 nan 8.360 nan 0.000 0.458 201 R N 0.425 120.765 120.500 -0.267 0.000 2.437 201 R HA 0.340 4.680 4.340 -0.000 0.000 0.310 201 R C -0.534 175.681 176.300 -0.140 0.000 0.955 201 R CA -0.475 55.532 56.100 -0.154 0.000 0.851 201 R CB 1.978 32.203 30.300 -0.124 0.000 1.161 201 R HN -0.073 nan 8.270 nan 0.000 0.446 202 V N -1.183 118.641 119.914 -0.150 0.000 3.119 202 V HA 0.674 4.794 4.120 -0.000 0.000 0.311 202 V C -0.726 175.204 176.094 -0.273 0.000 1.259 202 V CA -1.103 61.053 62.300 -0.241 0.000 1.067 202 V CB 2.333 33.950 31.823 -0.344 0.000 1.123 202 V HN 0.588 nan 8.190 nan 0.000 0.463 203 K N 0.152 120.319 120.400 -0.389 0.000 2.422 203 K HA 0.697 5.017 4.320 -0.000 0.000 0.251 203 K C -1.917 174.319 176.600 -0.608 0.000 0.933 203 K CA -0.365 55.724 56.287 -0.331 0.000 0.798 203 K CB 2.337 34.709 32.500 -0.212 0.000 1.238 203 K HN 0.593 nan 8.250 nan 0.000 0.428 204 F N 0.179 119.925 119.950 -0.339 0.000 2.470 204 F HA 0.721 5.248 4.527 -0.000 0.000 0.329 204 F C 0.975 176.446 175.800 -0.549 0.000 1.072 204 F CA 0.005 57.696 58.000 -0.514 0.000 0.989 204 F CB 2.184 40.994 39.000 -0.316 0.000 1.193 204 F HN 0.668 nan 8.300 nan 0.000 0.481 205 G N 0.578 108.827 108.800 -0.918 0.000 2.325 205 G HA2 0.482 4.442 3.960 -0.000 0.000 0.295 205 G HA3 0.482 4.442 3.960 -0.000 0.000 0.295 205 G C -2.192 171.994 174.900 -1.189 0.000 1.274 205 G CA -0.881 43.614 45.100 -1.008 0.000 0.857 205 G HN 0.333 nan 8.290 nan 0.000 0.499 206 F N -0.142 119.617 119.950 -0.320 0.000 2.593 206 F HA 0.874 5.401 4.527 -0.000 0.000 0.320 206 F C 0.530 176.375 175.800 0.074 0.000 1.060 206 F CA -0.735 57.198 58.000 -0.112 0.000 0.940 206 F CB 2.643 41.446 39.000 -0.330 0.000 1.268 206 F HN 0.616 nan 8.300 nan 0.000 0.475 207 S N 0.727 116.524 115.700 0.161 0.000 2.570 207 S HA 0.932 5.402 4.470 -0.000 0.000 0.270 207 S C -1.679 172.820 174.600 -0.168 0.000 1.149 207 S CA -0.237 57.916 58.200 -0.077 0.000 0.837 207 S CB 1.696 64.687 63.200 -0.348 0.000 1.124 207 S HN 1.255 nan 8.310 nan 0.000 0.465 208 A N 1.500 124.176 122.820 -0.240 0.000 2.605 208 A HA 0.857 5.177 4.320 -0.000 0.000 0.294 208 A C -0.640 176.766 177.584 -0.296 0.000 1.062 208 A CA -0.167 51.644 52.037 -0.377 0.000 0.682 208 A CB 1.106 19.724 19.000 -0.637 0.000 1.278 208 A HN 1.762 nan 8.150 nan 0.000 0.410 209 S N -0.381 115.154 115.700 -0.275 0.000 2.720 209 S HA 0.990 5.459 4.470 -0.000 0.000 0.287 209 S C -0.047 174.536 174.600 -0.029 0.000 1.168 209 S CA -0.238 57.885 58.200 -0.129 0.000 0.832 209 S CB 1.444 64.577 63.200 -0.111 0.000 1.166 209 S HN 2.401 nan 8.310 nan 0.000 0.493 210 G N -0.326 108.468 108.800 -0.010 0.000 2.687 210 G HA2 0.705 4.664 3.960 -0.000 0.000 0.291 210 G HA3 0.705 4.664 3.960 -0.000 0.000 0.291 210 G C -0.525 174.357 174.900 -0.031 0.000 1.420 210 G CA -0.097 45.005 45.100 0.004 0.000 0.796 210 G HN 1.399 nan 8.290 nan 0.000 0.485 211 S N -1.233 114.442 115.700 -0.041 0.000 4.094 211 S HA 0.527 4.997 4.470 -0.000 0.000 0.236 211 S C 1.326 175.920 174.600 -0.010 0.000 1.056 211 S CA -0.063 58.116 58.200 -0.035 0.000 1.564 211 S CB 0.372 63.535 63.200 -0.062 0.000 1.097 211 S HN 0.645 nan 8.310 nan 0.000 0.734 212 L N 0.508 121.737 121.223 0.010 0.000 2.116 212 L HA 0.396 4.736 4.340 -0.000 0.000 0.200 212 L C 2.170 179.121 176.870 0.136 0.000 1.084 212 L CA 1.353 56.225 54.840 0.053 0.000 0.766 212 L CB -0.684 41.395 42.059 0.033 0.000 0.930 212 L HN 0.819 nan 8.230 nan 0.000 0.453 213 G N -1.006 107.848 108.800 0.089 0.000 3.042 213 G HA2 0.181 4.140 3.960 -0.000 0.000 0.212 213 G HA3 0.181 4.140 3.960 -0.000 0.000 0.212 213 G C 0.507 175.516 174.900 0.181 0.000 1.166 213 G CA 0.414 45.592 45.100 0.130 0.000 0.767 213 G HN 0.440 nan 8.290 nan 0.000 0.546 214 G N 0.276 109.123 108.800 0.077 0.000 2.605 214 G HA2 0.660 4.619 3.960 -0.000 0.000 0.304 214 G HA3 0.660 4.619 3.960 -0.000 0.000 0.304 214 G C -0.660 174.235 174.900 -0.009 0.000 1.333 214 G CA -0.717 44.387 45.100 0.008 0.000 0.973 214 G HN 0.247 nan 8.290 nan 0.000 0.507 215 R N 1.175 121.666 120.500 -0.015 0.000 2.680 215 R HA 0.619 4.959 4.340 -0.000 0.000 0.269 215 R C -1.034 175.185 176.300 -0.135 0.000 1.026 215 R CA -0.949 55.072 56.100 -0.132 0.000 0.889 215 R CB 2.473 32.545 30.300 -0.381 0.000 1.241 215 R HN 0.766 nan 8.270 nan 0.000 0.463 216 Q N 1.240 120.898 119.800 -0.237 0.000 2.647 216 Q HA 0.381 4.721 4.340 -0.000 0.000 0.283 216 Q C -1.309 174.384 176.000 -0.512 0.000 0.943 216 Q CA -0.950 54.674 55.803 -0.298 0.000 0.813 216 Q CB 1.184 29.774 28.738 -0.247 0.000 1.477 216 Q HN 0.488 nan 8.270 nan 0.000 0.393 217 I N 1.843 122.211 120.570 -0.337 0.000 2.588 217 I HA 0.141 4.310 4.170 -0.000 0.000 0.283 217 I C -0.525 175.386 176.117 -0.344 0.000 1.119 217 I CA 0.074 61.214 61.300 -0.267 0.000 1.419 217 I CB 0.215 38.149 38.000 -0.111 0.000 1.394 217 I HN 0.525 nan 8.210 nan 0.000 0.562 218 H N 6.402 125.453 119.070 -0.032 0.000 2.887 218 H HA 0.530 5.086 4.556 -0.000 0.000 0.300 218 H C -1.000 174.295 175.328 -0.055 0.000 1.038 218 H CA -0.534 55.483 56.048 -0.052 0.000 1.352 218 H CB 0.819 30.530 29.762 -0.084 0.000 1.473 218 H HN 0.366 nan 8.280 nan 0.000 0.503 219 L N 3.484 124.759 121.223 0.085 0.000 2.334 219 L HA 0.483 4.822 4.340 -0.000 0.000 0.276 219 L C -0.486 176.400 176.870 0.027 0.000 1.014 219 L CA -1.050 53.818 54.840 0.046 0.000 0.815 219 L CB 1.821 43.922 42.059 0.070 0.000 1.268 219 L HN 0.475 nan 8.230 nan 0.000 0.428 220 I N 2.420 122.949 120.570 -0.067 0.000 2.362 220 I HA 0.323 4.493 4.170 -0.000 0.000 0.289 220 I C 0.813 177.005 176.117 0.124 0.000 0.994 220 I CA -0.090 61.126 61.300 -0.140 0.000 1.158 220 I CB 1.578 39.252 38.000 -0.543 0.000 1.315 220 I HN 0.709 nan 8.210 nan 0.000 0.451 221 R N 3.003 123.628 120.500 0.208 0.000 2.206 221 R HA 0.141 4.481 4.340 -0.000 0.000 0.198 221 R C 0.232 176.733 176.300 0.335 0.000 0.986 221 R CA 0.336 56.595 56.100 0.264 0.000 1.029 221 R CB 0.391 30.789 30.300 0.164 0.000 0.966 221 R HN 0.782 nan 8.270 nan 0.000 0.487 222 S N -1.756 114.183 115.700 0.398 0.000 2.611 222 S HA 0.467 4.936 4.470 -0.000 0.000 0.268 222 S C -2.200 172.802 174.600 0.670 0.000 1.156 222 S CA -1.015 57.419 58.200 0.391 0.000 0.817 222 S CB 1.805 65.149 63.200 0.241 0.000 1.122 222 S HN 0.243 nan 8.310 nan 0.000 0.466 223 W N 2.182 123.740 121.300 0.430 0.000 3.450 223 W HA 0.574 5.234 4.660 -0.001 0.000 0.316 223 W C -1.323 175.396 176.519 0.334 0.000 1.099 223 W CA -0.409 57.273 57.345 0.562 0.000 1.277 223 W CB 1.124 31.127 29.460 0.906 0.000 1.130 223 W HN 1.120 nan 8.180 nan 0.000 0.392 224 S N 4.300 120.169 115.700 0.281 0.000 2.537 224 S HA 0.918 5.388 4.470 -0.000 0.000 0.301 224 S C -1.163 173.254 174.600 -0.304 0.000 1.092 224 S CA -0.682 57.428 58.200 -0.150 0.000 1.048 224 S CB 2.758 65.913 63.200 -0.074 0.000 1.053 224 S HN 0.683 nan 8.310 nan 0.000 0.501 225 F N 0.229 119.606 119.950 -0.955 0.000 2.672 225 F HA 0.596 5.123 4.527 -0.000 0.000 0.311 225 F C -1.702 173.552 175.800 -0.910 0.000 1.113 225 F CA -0.142 57.257 58.000 -1.002 0.000 0.996 225 F CB 1.572 39.583 39.000 -1.648 0.000 1.286 225 F HN 0.725 nan 8.300 nan 0.000 0.441 226 T N 3.221 117.100 114.554 -1.126 0.000 3.032 226 T HA 0.592 4.941 4.350 -0.000 0.000 0.312 226 T C -1.336 172.893 174.700 -0.786 0.000 1.078 226 T CA -0.826 60.836 62.100 -0.730 0.000 1.028 226 T CB 1.603 70.238 68.868 -0.388 0.000 1.091 226 T HN 0.730 nan 8.240 nan 0.000 0.457 227 S N 1.361 116.784 115.700 -0.461 0.000 2.570 227 S HA 0.909 5.378 4.470 -0.000 0.000 0.286 227 S C -0.957 173.622 174.600 -0.035 0.000 1.099 227 S CA -0.831 57.255 58.200 -0.189 0.000 0.913 227 S CB 2.184 65.374 63.200 -0.018 0.000 1.085 227 S HN 0.583 nan 8.310 nan 0.000 0.480 228 T N 2.088 116.661 114.554 0.032 0.000 3.071 228 T HA 0.535 4.885 4.350 -0.000 0.000 0.311 228 T C -1.541 173.210 174.700 0.084 0.000 1.042 228 T CA -0.446 61.678 62.100 0.040 0.000 1.028 228 T CB 1.268 70.137 68.868 0.002 0.000 1.068 228 T HN 0.708 nan 8.240 nan 0.000 0.451 229 L N 3.966 125.244 121.223 0.092 0.000 2.341 229 L HA 0.735 5.075 4.340 -0.000 0.000 0.278 229 L C -1.155 175.761 176.870 0.077 0.000 1.005 229 L CA -0.670 54.235 54.840 0.109 0.000 0.818 229 L CB 1.029 43.166 42.059 0.129 0.000 1.259 229 L HN 0.609 nan 8.230 nan 0.000 0.418 230 I N 3.327 123.941 120.570 0.073 0.000 2.371 230 I HA 0.222 4.391 4.170 -0.000 0.000 0.290 230 I C 0.569 176.721 176.117 0.058 0.000 1.028 230 I CA 0.243 61.575 61.300 0.054 0.000 1.345 230 I CB 1.541 39.566 38.000 0.041 0.000 1.407 230 I HN 0.750 nan 8.210 nan 0.000 0.501 231 T N 1.310 115.892 114.554 0.047 0.000 3.389 231 T HA 0.439 4.789 4.350 -0.000 0.000 0.238 231 T C 0.098 174.820 174.700 0.037 0.000 1.178 231 T CA -0.512 61.615 62.100 0.044 0.000 1.117 231 T CB -0.210 68.680 68.868 0.037 0.000 1.177 231 T HN 0.690 nan 8.240 nan 0.000 0.653 232 T N 0.000 114.577 114.554 0.039 0.000 3.816 232 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 232 T CA 0.000 62.119 62.100 0.031 0.000 1.349 232 T CB 0.000 68.882 68.868 0.023 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658